Information card for entry 1529094

Structure parameters

• Chemical name: bromo[tris(4-pyridyl)methyl)cyclotriguaiacyclene]copper(II) bromide
• Formula: C93 H105 Br3 Cu2 N6 O16.5 S4.5
• Calculated formula: C93.05 H105 Br3 Cu2 N6 O16.5 S4.5
• Title of publication: Copper coordination polymers from cavitand ligands: hierarchical spaces from cage and capsule motifs, and other topologies
• Authors of publication: Thorp-Greenwood, Flora L.; Ronson, Tanya K.; Hardie, Michaele J.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5779
• a: 15.4223 ± 0.001 Å
• b: 19.5085 ± 0.0012 Å
• c: 28.1607 ± 0.0017 Å
• α: 100.656 ± 0.004°
• β: 105.671 ± 0.003°
• γ: 102.75 ± 0.004°
• Cell volume: 7682 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.1149
• Weighted residual factors for significantly intense reflections: 0.3304
• Weighted residual factors for all reflections included in the refinement: 0.3488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No